AVK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.49Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C | CL | sing | 1.74Å | 1.73Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | N | sing | 1.47Å | 1.46Å | |
| N | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| N2 | C6 | sing | 1.35Å | 1.33Å | Aromatic |
| N2 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | N1 | doub | 1.30Å | 1.35Å | Aromatic |
| C8 | C7 | doub | 1.35Å | 1.35Å | Aromatic |
| N1 | C7 | sing | 1.34Å | 1.36Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 1.01Å | 1.00Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 120.2° | 120.1° |
| C14 | C13 | C12 | 120.8° | 119.9° |
| C13 | C14 | H4 | 119.9° | 119.9° |
| C14 | C13 | H5 | 119.6° | 120.1° |
| C14 | C15 | C16 | 119.7° | 120.3° |
| C14 | C15 | H3 | 120.1° | 119.9° |
| C15 | C14 | H4 | 119.9° | 119.9° |
| C13 | C12 | C17 | 118.2° | 119.7° |
| C13 | C12 | C11 | 120.8° | 120.1° |
| C12 | C13 | H5 | 119.6° | 120.0° |
| C15 | C16 | C17 | 120.4° | 120.1° |
| C15 | C16 | H2 | 119.8° | 120.0° |
| C16 | C15 | H3 | 120.1° | 119.8° |
| C17 | C12 | C11 | 121.0° | 120.2° |
| C12 | C17 | C16 | 120.7° | 119.9° |
| C12 | C17 | H1 | 119.7° | 120.0° |
| C12 | C11 | C10 | 119.5° | 120.1° |
| C12 | C11 | C | 122.9° | 120.2° |
| C16 | C17 | H1 | 119.6° | 120.0° |
| C17 | C16 | H2 | 119.9° | 120.0° |
| C10 | C11 | C | 117.5° | 119.7° |
| C11 | C10 | C9 | 120.7° | 119.9° |
| C11 | C10 | H6 | 119.7° | 120.0° |
| C11 | C | CL | 119.9° | 120.1° |
| C11 | C | C1 | 121.8° | 119.9° |
| C10 | C9 | C2 | 121.3° | 120.1° |
| C9 | C10 | H6 | 119.7° | 120.1° |
| C10 | C9 | H7 | 119.4° | 120.0° |
| CL | C | C1 | 118.3° | 120.0° |
| C | C1 | C2 | 120.3° | 120.1° |
| C | C1 | H8 | 119.8° | 119.9° |
| C9 | C2 | C1 | 118.3° | 120.3° |
| C9 | C2 | C3 | 121.2° | 119.8° |
| C2 | C9 | H7 | 119.3° | 119.9° |
| C1 | C2 | C3 | 120.5° | 119.9° |
| C2 | C1 | H8 | 119.8° | 119.9° |
| C2 | C3 | N | 112.6° | 109.5° |
| C2 | C3 | H9 | 108.7° | 109.5° |
| C2 | C3 | H10 | 108.7° | 109.5° |
| C3 | N | C4 | 112.7° | 111.0° |
| N | C3 | H9 | 108.7° | 109.5° |
| N | C3 | H10 | 108.7° | 109.5° |
| C3 | N | H11 | 108.6° | 111.0° |
| N | C4 | C5 | 106.2° | 109.4° |
| C4 | N | H11 | 108.7° | 111.0° |
| N | C4 | H13 | 110.3° | 109.5° |
| N | C4 | H14 | 110.3° | 109.5° |
| C4 | C5 | C6 | 112.2° | 109.4° |
| C5 | C4 | H13 | 110.3° | 109.5° |
| C5 | C4 | H14 | 110.3° | 109.4° |
| C4 | C5 | H15 | 108.8° | 109.5° |
| C4 | C5 | H16 | 108.8° | 109.4° |
| C6 | N2 | C8 | 105.1° | 107.2° |
| N2 | C6 | C5 | 125.7° | 125.6° |
| N2 | C6 | N1 | 111.2° | 108.7° |
| C6 | N2 | H17 | 127.5° | 126.4° |
| N2 | C8 | C7 | 110.2° | 106.9° |
| C8 | N2 | H17 | 127.5° | 126.4° |
| N2 | C8 | H18 | 124.9° | 126.6° |
| C5 | C6 | N1 | 123.1° | 125.6° |
| C6 | C5 | H15 | 108.8° | 109.5° |
| C6 | C5 | H16 | 108.8° | 109.5° |
| C6 | N1 | C7 | 107.4° | 109.3° |
| C8 | C7 | N1 | 106.2° | 108.0° |
| C7 | C8 | H18 | 124.9° | 126.5° |
| C8 | C7 | H19 | 126.9° | 126.1° |
| N1 | C7 | H19 | 126.9° | 126.0° |
| H9 | C3 | H10 | 109.5° | 109.4° |
| H13 | C4 | H14 | 109.5° | 109.5° |
| H15 | C5 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H4 | 180.0° | 179.5° |
| C14 | C13 | C12 | H5 | 180.0° | 179.4° |
| C13 | C14 | C15 | C16 | 0.0° | 0.3° |
| C14 | C13 | C12 | C17 | 0.2° | 0.6° |
| C14 | C13 | C12 | C11 | 178.6° | 179.7° |
| C13 | C14 | C15 | H3 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.1° | 0.6° |
| C14 | C15 | C16 | H3 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C14 | C15 | C16 | H2 | 180.0° | 180.0° |
| C15 | C14 | C13 | H5 | 179.9° | 180.0° |
| C13 | C12 | C17 | C11 | 178.9° | 179.6° |
| C13 | C12 | C17 | C16 | 0.3° | 0.3° |
| C13 | C12 | C11 | C10 | 141.3° | 50.4° |
| C13 | C12 | C11 | C | 39.7° | 129.7° |
| C13 | C12 | C17 | H1 | 179.7° | 179.7° |
| C12 | C13 | C14 | H4 | 179.9° | 179.9° |
| C15 | C16 | C17 | C12 | 0.2° | 0.0° |
| C15 | C16 | C17 | H2 | 180.0° | 180.0° |
| C15 | C16 | C17 | H1 | 179.8° | 180.0° |
| C16 | C15 | C14 | H4 | 180.0° | 179.8° |
| C12 | C17 | C16 | H1 | 180.0° | 180.0° |
| C17 | C12 | C11 | C10 | 39.8° | 130.0° |
| C17 | C12 | C11 | C | 139.2° | 49.9° |
| C12 | C17 | C16 | H2 | 179.8° | 180.0° |
| C17 | C12 | C13 | H5 | 179.8° | 180.0° |
| C11 | C12 | C17 | C16 | 178.5° | 179.9° |
| C12 | C11 | C10 | C | 179.1° | 179.9° |
| C12 | C11 | C10 | C9 | 178.7° | 180.0° |
| C12 | C11 | C | CL | 1.7° | 0.1° |
| C12 | C11 | C | C1 | 178.6° | 179.7° |
| C11 | C12 | C17 | H1 | 1.5° | 0.1° |
| C11 | C12 | C13 | H5 | 1.4° | 0.4° |
| C12 | C11 | C10 | H6 | 1.4° | 0.0° |
| C17 | C16 | C15 | H3 | 179.9° | 180.0° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C10 | C11 | C | CL | 179.3° | 180.0° |
| C10 | C11 | C | C1 | 0.4° | 0.3° |
| C11 | C10 | C9 | C2 | 0.0° | 0.0° |
| C11 | C10 | C9 | H7 | 180.0° | 180.0° |
| C | C11 | C10 | C9 | 0.4° | 0.1° |
| C11 | C | CL | C1 | 179.7° | 179.7° |
| C11 | C | C1 | C2 | 0.0° | 0.6° |
| C | C11 | C10 | H6 | 179.6° | 179.9° |
| C11 | C | C1 | H8 | 180.0° | 179.8° |
| C10 | C9 | C2 | H7 | 180.0° | 180.0° |
| C10 | C9 | C2 | C1 | 0.4° | 0.3° |
| C10 | C9 | C2 | C3 | 178.7° | 180.0° |
| CL | C | C1 | C2 | 179.7° | 179.8° |
| CL | C | C1 | H8 | 0.3° | 0.1° |
| C | C1 | C2 | C9 | 0.4° | 0.5° |
| C | C1 | C2 | H8 | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 178.8° | 179.7° |
| C9 | C2 | C1 | C3 | 179.2° | 179.8° |
| C9 | C2 | C3 | N | 178.4° | 90.0° |
| C2 | C9 | C10 | H6 | 180.0° | 180.0° |
| C9 | C2 | C1 | H8 | 179.6° | 179.8° |
| C9 | C2 | C3 | H9 | 58.0° | 150.0° |
| C9 | C2 | C3 | H10 | 61.1° | 30.0° |
| C1 | C2 | C3 | N | 0.7° | 89.7° |
| C1 | C2 | C9 | H7 | 179.6° | 179.8° |
| C1 | C2 | C3 | H9 | 121.2° | 30.3° |
| C1 | C2 | C3 | H10 | 119.7° | 150.2° |
| C2 | C3 | N | H9 | 120.4° | 120.0° |
| C2 | C3 | N | H10 | 120.4° | 120.0° |
| C2 | C3 | N | C4 | 169.8° | 180.0° |
| C3 | C2 | C9 | H7 | 1.2° | 0.0° |
| C3 | C2 | C1 | H8 | 1.2° | 0.0° |
| C2 | C3 | H9 | H10 | 118.6° | 120.0° |
| C2 | C3 | N | H11 | 49.3° | 56.1° |
| C3 | N | C4 | H11 | 120.5° | 124.0° |
| C3 | N | C4 | C5 | 149.7° | 180.0° |
| N | C3 | H9 | H10 | 118.6° | 120.0° |
| C3 | N | C4 | H13 | 30.2° | 60.0° |
| C3 | N | C4 | H14 | 90.9° | 60.0° |
| N | C4 | C5 | H13 | 119.5° | 120.0° |
| N | C4 | C5 | H14 | 119.5° | 120.0° |
| N | C4 | C5 | C6 | 176.7° | 180.0° |
| C4 | N | C3 | H9 | 69.7° | 60.0° |
| C4 | N | C3 | H10 | 49.4° | 60.0° |
| N | C4 | H13 | H14 | 121.5° | 120.0° |
| N | C4 | C5 | H15 | 62.9° | 60.0° |
| N | C4 | C5 | H16 | 56.3° | 60.0° |
| C4 | C5 | C6 | N2 | 0.0° | 125.3° |
| C4 | C5 | C6 | H15 | 120.4° | 120.0° |
| C4 | C5 | C6 | H16 | 120.4° | 120.0° |
| C4 | C5 | C6 | N1 | 179.8° | 55.1° |
| C5 | C4 | N | H11 | 89.8° | 56.0° |
| C5 | C4 | H13 | H14 | 121.5° | 120.0° |
| C4 | C5 | H15 | H16 | 118.7° | 120.0° |
| C6 | N2 | C8 | H17 | 180.0° | 180.0° |
| N2 | C6 | C5 | N1 | 179.8° | 179.6° |
| C6 | N2 | C8 | C7 | 0.0° | 0.0° |
| N2 | C6 | N1 | C7 | 0.0° | 0.4° |
| N2 | C6 | C5 | H15 | 120.4° | 5.4° |
| N2 | C6 | C5 | H16 | 120.4° | 114.7° |
| C6 | N2 | C8 | H18 | 180.0° | 179.9° |
| C8 | N2 | C6 | C5 | 179.8° | 179.9° |
| C8 | N2 | C6 | N1 | 0.0° | 0.3° |
| N2 | C8 | C7 | H18 | 180.0° | 179.9° |
| N2 | C8 | C7 | N1 | 0.0° | 0.2° |
| N2 | C8 | C7 | H19 | 180.0° | 180.0° |
| C5 | C6 | N1 | C7 | 179.8° | 179.9° |
| C6 | C5 | C4 | H13 | 57.2° | 60.0° |
| C6 | C5 | C4 | H14 | 63.8° | 60.0° |
| C6 | C5 | H15 | H16 | 118.7° | 120.1° |
| C5 | C6 | N2 | H17 | 0.2° | 0.1° |
| C6 | N1 | C7 | C8 | 0.0° | 0.4° |
| N1 | C6 | C5 | H15 | 59.8° | 175.0° |
| N1 | C6 | C5 | H16 | 59.4° | 64.9° |
| N1 | C6 | N2 | H17 | 179.9° | 179.7° |
| C6 | N1 | C7 | H19 | 180.0° | 179.8° |
| C8 | C7 | N1 | H19 | 180.0° | 179.8° |
| C7 | C8 | N2 | H17 | 180.0° | 180.0° |
| N1 | C7 | C8 | H18 | 180.0° | 179.8° |
| H1 | C17 | C16 | H2 | 0.2° | 0.0° |
| H2 | C16 | C15 | H3 | 0.1° | 0.0° |
| H3 | C15 | C14 | H4 | 0.0° | 0.2° |
| H4 | C14 | C13 | H5 | 0.1° | 0.5° |
| H6 | C10 | C9 | H7 | 0.0° | 0.0° |
| H9 | C3 | N | H11 | 169.8° | 176.1° |
| H10 | C3 | N | H11 | 71.1° | 64.0° |
| H11 | N | C4 | H13 | 150.6° | 176.0° |
| H11 | N | C4 | H14 | 29.6° | 63.9° |
| H13 | C4 | C5 | H15 | 177.6° | 180.0° |
| H13 | C4 | C5 | H16 | 63.3° | 60.0° |
| H14 | C4 | C5 | H15 | 56.6° | 60.0° |
| H14 | C4 | C5 | H16 | 175.8° | 180.0° |
| H17 | N2 | C8 | H18 | 0.0° | 0.1° |
| H18 | C8 | C7 | H19 | 0.0° | 0.0° |
